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ANALYTICONDISCOVERY-ZINC05439451

 MMsINC code: MMs00038315
Type: Neutral
Formula: C25H22ClN3O2
SMILES:   Clc1ccc(cc1)\C=C\C=1C=CC(=O)N2C=1C1CC(CN(C1)C(=O)c1ccncc1)C2
InChI:   InChI=1/C25H22ClN3O2/c26-22-6-2-17(3-7-22)1-4-19-5-8-23(30)29-15-18-13-21(24(19)29)16-28(14-18)25(31)20-9-11-27-12-10-20/h1-12,18,21H,13-16H2/b4-1+/t18-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.923 g/mol  logS: -5.1228  SlogP: 4.1928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154593  Sterimol/B1: 3.72638  Sterimol/B2: 3.74293  Sterimol/B3: 4.98423
  Sterimol/B4: 6.27497  Sterimol/L: 18.5075 
 
 Surface and Volume Properties
  Accessible surface: 648.626  Positive charged surface: 374.613  Negative charged surface: 271.418  Volume: 397.875
  Hydrophobic surface: 574.905  Hydrophilic surface: 73.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.